Molecular Simulation of Adsorption I

Chair(s):
Neimark, A. V., Rutgers, The State University of New Jersey
Co-chair(s):
Striolo, A., University of Oklahoma

This session presents the most recent advances in the molecular simulations of adsorbents, adsorption phenomena, molecular recognition, adsorption properties and parameters, and mass transfer kinetics and properties.

Papers:
8:30 AM
(629a) Material Science Meets Rigidity Theory Meets Mechanical Engineering: What Can We Learn About Flexibility of MOFs From the Reduced Topological Representations?
8:46 AM
(629b) Interrogating Simple Pore Models Using Flat-Histogram Sampling Methods to Understand the Effect of Sorbent Flexibility On Fluid Adsorption
9:02 AM
(629c) First Principles Derived, Transferable Force Fields for CO2 Adsorption in Cation-Exchanged Zeolites
9:18 AM
(629d) Ab Initio Carbon Capture in Open-Site Metal Organic Frameworks - Force Field Development and Its Applications
9:34 AM
(629e) Virial Coefficient Theory for Adsorption of Gas Mixtures
9:50 AM
(629f) An Improved Classical Density Functional Theory for the Description of Adsorption Thermodynamics
10:06 AM
(629g) Computational Screening of Microporous Organic Solids: Development of Design Principles and Analysis of BET Theory
10:22 AM
(629h) Computer-Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers
10:38 AM
(629i) Branched Versus Linear Alkane Adsorption in Carbonaceous Slit Pores
Topics: 
Adsorption
Thermodynamics

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Pricing

Individuals

AIChE Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $225.00